5352481
 OpenBabel05082101102D

 35 36  0  0  1  0  0  0  0  0999 V2000
    4.5986   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.2990    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352481

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
329

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAABIAAAAAAAAAAGgAAAAAADkSAgAACAAAABACIAKBSAAAAAAAgAAAICAAAAEgABAIAIAACEAAEwAAIIYOAwPAPgAAAAAAAAAAAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3-buten-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_NAME>
(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)but-3-en-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+

>  <PUBCHEM_IUPAC_INCHIKEY>
ZTJZJYUGOJYHCU-RMKNXTFCSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
208.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C=CC12C(CCCC1(O2)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)/C=C/C12C(CCCC1(O2)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
29.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  10  3
4  9  3

$$$$
